[Wien] Export electron density in three dimensions

[Dr. Sharat Chandra]

Dear Tobias

You can use the wien2venus.py python script to generate 3D electron
density for the whole unit cell on a mesh of your choice. You will have to
specify the number of divisors on each axis. It will generate a case.rho3d
file which can be plotted using the VENUS program for MS WINDOWS available
from http://homepage.mac.com/fujioizumi/visualization/VENUS.html. The link
to the python script is also given on this page. The default program to
run is lapw5. If you want to use lapw5c and/or up/dn switches, you will
have to modify the script, which is quite easy if you will go through the
script yourself.

On Fri, 18 Mar 2005, Tobias Burnus wrote:

> Hello,
> 
> I'd like to export the total electron density to a three-dimensional
> real-space mesh
> (i.e. in a file with the columns x, y, z, rho). If I understand
> correctly, LAPW5 can only be used to export slabs and not the whole cell.
> 
> I tried to understand the program in SRC_lapw5/*.f, but the source code
> is to complex to quickly find the right place. Thus I'm grateful for any
> hint or suggestions.
> 
> Tobias
> 
> PS: Adding some indenting (esp. in nested do loops) would increase the
> readability a lot, currently it looks like a fixed-form Fortran 66/77 code.
> PPS: Using e.g. OpenDX one can create nice 3D pictures using
> semi-transparent isospheres and slabs.